Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3d orbitals

Physical Review B - Condensed Matter and Materials Physics

Volumn 87, Issue 7, 2013, Pages

  Salomon, E ^a   Amsalem, P ^b   Marom, N ^c   Vondracek, M ^d   Kronik, L ^e   Koch, N ^b,f   Angot, T ^a  

^a AIX MARSEILLE UNIVERSITÉ   (France)

^b HUMBOLDT UNIVERSITY   (Germany)

^c UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^d INSTITUTE OF PHYSICS   (Czech Republic)

^e WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^f HAHN MEITNER INSTITUT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84874540190     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.075407     Document Type: Article

References (83)

1. J. Blochwitz, M. Pfeiffer, T. Fritz, and K. Leo, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.121982 73, 729 (1998). (Pubitemid 128673897)
2. N. Koch, ChemPhysChem. CPCHFT 1439-4235 10.1002/cphc.200700177 8, 1438 (2007).
3. X. Zhou, M. Pfeiffer, J. Blochwitz, A. Werner, A. Nollau, T. Fritz, and K. Leo, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1343849 78, 410 (2001). (Pubitemid 33629914)
4. M. A. Baldo and S. R. Forrest, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.64.085201 64, 085201 (2001).
5. G. Horowitz, R. Hajlaoui, H. Bouchriha, R. Bourguiga, and M. Hajlaoui, Adv. Mater. ADVMEW 0935-9648 10.1002/(SICI)1521-4095(199808)10:12<923::AID- ADMA923>3.0.CO;2-W 10, 923 (1998).
6. D. Cahen, A. Kahn, and E. Umbach, Mater. Today 1369-7021 10.1016/S1369-7021(05)70985-8 8, 32 (2005). (Pubitemid 40786005)
7. H. Ishii, K. Sugiyama, E. Ito, and K. Seki, Adv. Mater. ADVMEW 0935-9648 10.1002/(SICI)1521-4095(199906)11:8<605::AID-ADMA605>3.0.CO;2-Q 11, 605 (1999).
8. L. Kronik and N. Koch, MRS Bull. MRSBEA 0883-7694 10.1557/mrs2010.578 35, 417 (2010).
9. J. Jiang, Functional Phthalocyanine Molecular Materials (Springer-Verlag, Berlin, Heidelberg, 2010).
10. G. Chaidogiannos, F. Petraki, N. Glezos, S. Kennou, and S. Nespurek, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 10.1007/s00339-009-5268-1 96, 763 (2009).
11. D. Hohnholz, S. Steinbrecher, and M. Hanack, J. Mol. Struct. JMOSB4 0022-2860 10.1016/S0022-2860(99)00438-X 521, 231 (2000). (Pubitemid 30237692)
12. B. Stadtmuller, I. Kroger, F. Reinert, and C. Kumpf, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.085416 83, 085416 (2011).
13. I. Kroger, B. Stadtmuller, C. Stadler, J. Ziroff, M. Kochler, A. Stahl, F. Pollinger, T.-L. Lee, J. Zegenhagen, F. Reinert, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/12/8/083038 12, 083038 (2010).
14. C. Stadler, S. Hansen, I. Kroger, C. Kumpf, and E. Umbach, Nat. Phys. 1745-2473 10.1038/nphys1176 5, 153 (2009).
15. S. C. Bobaru, E. Salomon, J.-M. Layet, and T. Angot, J. Phys. Chem. C 1932-7447 10.1021/jp111715a 115, 5875 (2011).
16. K. J. Franke, G. Schulze, and J. Pascual, Science SCIEAS 0036-8075 10.1126/science.1202204 332, 940 (2011).
17. A. Zhao, Q. Li, L. Chen, H. Xiang, W. Wang, S. Pan, B. Wang, X. Xiao, J. Yang, J. G. Hou, Science SCIEAS 0036-8075 10.1126/science.1113449 309, 1542 (2005). (Pubitemid 41266476)
18. X. Chen, Y.-S. Fu, S.-H. Ji, T. Zhang, P. Cheng, X.-C. Ma, X.-L. Zou, W.-H. Duan, J.-F. Jia, and Q.-K. Xue, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.197208 101, 197208 (2008).
19. N. Ishikawa, Struct. Bond. 9783-6420 10.1007/978-3-642-04752-7-7 135, 211 (2010).
20. H. Wende, M. Bernien, J. Luo, C. Sorg, N. Ponpandian, J. Kurde, J. Miguel, M. Piantek, X. Xu, P. Eckhold, Nature Mater. 1476-1122 10.1038/nmat1932 6, 516 (2007). (Pubitemid 47143455)
21. U. G. E. Perera, H. J. Kulik, V. Iancu, L. G. G. V. Dias da Silva, S. E. Ulloa, N. Marzari, and S.-W. Hla, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.106601 105, 106601 (2010).
22. J. Brede, N. Atodiresei, S. Kuck, P. Lazic, V. Caciuc, Y. Morikawa, G. Hoffmann, S. Blugel, and R. Wiesendanger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.047204 105, 047204 (2010).
23. N. Atodiresei, J. Brede, P. Lazic, V. Caciuc, G. Hoffmann, R. Wiesendanger, and S. Blugel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.066601 105, 066601 (2010).
24. N. Tsukahara, S. Shiraki, S. Itou, N. Ohta, N. Takagi, and M. Kawai, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.187201 106, 187201 (2011).
25. L. Giovanelli, P. Amsalem, T. Angot, L. Petaccia, S. Gorovikov, L. Porte, A. Goldoni, and J.-M. Themlin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.125431 82, 125431 (2010).
26. P. Amsalem, L. Giovanelli, J. M. Themlin, and T. Angot, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.235426 79, 235426 (2009).
27. E. Salomon, J.-M. Layet, and T. Angot, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.125420 85, 125420 (2012).
28. W. Dou, Y. Tang, C. Lee, S. Bao, and S. Lee, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3489658 133, 144704 (2010).
29. J. Ziroff, S. Hame, M. Kochler, A. Bendounan, A. Scholl, and F. Reinert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.161404 85, 161404 (2012).
30. P. Gargiani, M. Angelucci, C. Mariani, and M. G. Betti, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.085412 81, 085412 (2010).
31. M. G. Betti, P. Gargiani, R. Frisenda, R. Biagi, A. Cossaro, A. Verdini, L. Floreano, and C. Mariani, J. Phys. Chem. C 1932-7447 10.1021/jp108734u 114, 21638 (2010).
32. J. Xiao and P. A. Dowben, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/5/052001 21, 052001 (2009).
33. T. R. Ellis, K. T. Park, M. D. Ulrich, S. L. Hulbert, and J. E. Rowe, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2364034 100, 093515 (2006). (Pubitemid 44772566)
34. H. Peisert, I. Biswas, U. Aygul, A. Vollmer, and T. Chasse, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2010.05.020 493, 126 (2010).
35. F. Petraki, H. Peisert, F. Latteyer, U. Aygul, A. Vollmer, and T. Chasse, J. Phys. Chem. C 1932-7447 10.1021/jp207568q 115, 21334 (2011).
36. F. Petraki, H. Peisert, I. Biswas, and T. Chasse, J. Phys. Chem. C 1932-7447 10.1021/jp104141s 114, 17638 (2010).
37. J. D. Baran, J. A. Larsson, R. A. J. Woolley, Y. Cong, P. J. Moriarty, A. A. Cafolla, K. Schulte, and V. R. Dhanak, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.075413 81, 075413 (2010).
38. M. Schmid, A. Kaftan, H.-P. Steinruuck, and J. M. Gottfried, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2012.02.012 606, 945 (2012).
39. M. Toader, P. Shukrynau, M. Knupfer, D. R. T. Zahn, and M. Hietschold, Langmuir LANGD5 0743-7463 10.1021/la302792z 28, 13325 (2012).
40. V. Maslyuk, V. Aristov, O. Molodtsova, D. Vyalikh, V. Zhilin, Y. Ossipyan, T. Bredow, I. Mertig, and M. Knupfer, Appl. Phys. A APAMFC 0947-8396 10.1007/s00339-008-4922-3 94, 485 (2009).
41. B. Brena, C. Puglia, M. de Simone, M. Coreno, K. Tarafder, V. Feyer, R. Banerjee, E. Gothelid, B. Sanyal, P. M. Oppeneer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3554212 134, 074312 (2011).
42. M. Vogel, F. Schmitt, J. Sauther, B. Baumann, A. Altenhof, S. Lach, and C. Ziegler, Anal. Bioanal. Chem. 1618-2642 10.1007/s00216-011-4785-x 400, 673 (2011).
43. M. Dauth, T. Korzdorfer, S. Kummel, J. Ziroff, M. Wiessner, A. Scholl, F. Reinert, M. Arita, and K. Shimada, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.193002 107, 193002 (2011).
44. F. Petraki, H. Peisert, P. Hoffmann, J. Uihlein, M. Knupfer, and T. Chasse, J. Phys. Chem. C 1932-7447 10.1021/jp211445n 116, 5121 (2012).
45. X. Sun, B. Wang, and Y. Yamauchi, J. Phys. Chem. C 1932-7447 10.1021/jp304361n 116, 18752 (2012).
46. L. Kronik and Y. Morikawa, in The Molecule-Metal Interface, edited by, N. Koch, N. Ueno, and, A. T. S. Wee, (Wiley-VCH, Weinheim, 2013).
47. P. Puschnig, E. M. Reinisch, T. Ules, G. Koller, S. Soubatch, M. Ostler, L. Romaner, F. S. Tautz, C. Ambrosch-Draxl, and M. G. Ramsey, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.235427 84, 235427 (2011).
48. N. Marom, O. Hod, G. E. Scuseria, and L. Kronik, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2898540 128, 164107 (2008). (Pubitemid 351620498)
49. N. Marom and L. Kronik, Appl. Phys. A APAMFC 0947-8396 10.1007/s00339-008-5007-z 95, 159 (2009).
50. N. Marom and L. Kronik, Appl. Phys. A APAMFC 0947-8396 10.1007/s00339-008-5005-1 95, 165 (2009).
51. D. Stradi, C. Diaz, F. Martin, and M. Alcami, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-010-0852-1 128, 497 (2011).
52. C. J. Cramer and D. G. Truhlar, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b907148b 11, 10757 (2009).
53. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
54. M. Jain, J. R. Chelikowsky, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.216806 107, 216806 (2011).
55. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.61.689 61, 689 (1989).
56. L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
57. M. S. Hybertsen and S. G. Louie, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.34.5390 34, 5390 (1986).
58. J. B. Neaton, M. S. Hybertsen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.216405 97, 216405 (2006). (Pubitemid 44808142)
59. I. Tamblyn, P. Darancet, S. Y. Quek, S. A. Bonev, and J. B. Neaton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.201402 84, 201402 (R) (2011).
60. A. Biller, I. Tamblyn, J. B. Neaton, and L. Kronik, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3655357 135, 164706 (2011).
61. J. M. Garcia-Lastra, C. Rostgaard, A. Rubio, and K. S. Thygesen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.245427 80, 245427 (2009).
62. N. Marom, F. Caruso, X. Ren, O. T. Hofmann, T. Korzdorfer, J. R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.245127 86, 245127 (2012).
63. K. Delaney, P. Garcia-Gonzalez, A. Rubio, P. Rinke, and R. W. Godby, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.249701 93, 249701 (2004). (Pubitemid 40086722)
64. B. Holm and U. von Barth, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.2108 57, 2108 (1998).
65. W.-D. Schone and A. G. Eguiluz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.1662 81, 1662 (1998).
66. K. Kaasbjerg and K. S. Thygesen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.085102 81, 085102 (2010).
67. A. Schindlmayr, T. J. Pollehn, and R. W. Godby, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.12684 58, 12684 (1998).
68. N. Marom, X. G. Ren, J. E. Moussa, J. R. Chelikowsky, and L. Kronik, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.195143 84, 195143 (2011).
69. X. Ren, A. Sanfilipo, P. Rinke, J. Wieferink, A. Tkatchenko, K. Reuter, V. Blum, and M. Scheffler, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/14/5/ 053020 14, 053020 (2012).
70. T. Korzdorfer and N. Marom, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.041110 86, 041110 (R) (2012).
71. V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.06.022 180, 2175 (2009).
72. V. Havu, V. Blum, P. Havu, and M. Scheffler, J. Comput. Phys. JCTPAH 0021-9991 10.1016/j.jcp.2009.08.008 228, 8367 (2009).
73. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
74. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
75. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
76. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472933 105, 9982 (1996).
77. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478401 110, 5029 (1999).
78. N. Papageorgiou, Y. Ferro, E. Salomon, A. Allouche, J. M. Layet, L. Giovanelli, and G. Le Lay, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68. 235105 68, 235105 (2003).
79. J. J. Yeh and I. Lindau, At. Data Nucl. Data Tables ADNDAT 0092-640X 10.1016/0092-640X(85)90016-6 32, 1 (1985).
80. A. Mugarza, R. Robles, C. Krull, R. Korytar, N. Lorente, and P. Gambardella, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.155437 85, 155437 (2012).
81. P. Gargiani, A. Calabrese, C. Mariani, and M. G. Betti, J. Phys. Chem. C 1932-7447 10.1021/jp103946v 114, 12258 (2010).
82. L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer, J. Chem. Theory Comput. 1549-9618 10.1021/ct2009363 8, 1515 (2012).
83. S. Kummel and L. Kronik, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.80.3 80, 3 (2008).